tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C35H34FN5O7 — CID 146463794

IUPACtert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(-c2cc3cc(N4C(=O)c5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C35H34FN5O7/c1-18-23(16-38-29-28(18)40(12-13-46-29)33(45)48-35(5,6)7)22-14-19-15-25(41-30(42)20-10-8-9-11-21(20)31(41)43)37-17-24(19)27(26(22)36)39-32(44)47-34(2,3)4/h8-11,14-17H,12-13H2,1-7H3,(H,39,44)
InChIKeyIJFJGYAFFAFKFQ-UHFFFAOYSA-N
MW655.68 g/mol
LogP7.03
Rot. Bonds3

About tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 146463794) has the molecular formula C35H34FN5O7 and a molecular weight of 655.68 g/mol. Its IUPAC name is tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID146463794
Molecular FormulaC35H34FN5O7
Molecular Weight655.68 g/mol
Exact Mass655.24
IUPAC Nametert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(-c2cc3cc(N4C(=O)c5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C35H34FN5O7/c1-18-23(16-38-29-28(18)40(12-13-46-29)33(45)48-35(5,6)7)22-14-19-15-25(41-30(42)20-10-8-9-11-21(20)31(41)43)37-17-24(19)27(26(22)36)39-32(44)47-34(2,3)4/h8-11,14-17H,12-13H2,1-7H3,(H,39,44)
InChIKeyIJFJGYAFFAFKFQ-UHFFFAOYSA-N
XLogP7.03
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 146463794) is tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2cc3cc(N4C(=O)c5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is IJFJGYAFFAFKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O7/c1-18-23(16-38-29-28(18)40(12-13-46-29)33(45)48-35(5,6)7)22-14-19-15-25(41-30(42)20-10-8-9-11-21(20)31(41)43)37-17-24(19)27(26(22)36)39-32(44)47-34(2,3)4/h8-11,14-17H,12-13H2,1-7H3,(H,39,44).
What are the key properties of tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 655.68 g/mol, XLogP of 7.03, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 146463794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).